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Geometry for CNOH3 (1,2-oxaziridine) 1A C1

1910171554
InChI=1S/CH3NO/c1-2-3-1/h2H,1H2 INChIKey=SJGALSBBFTYSBA-UHFFFAOYSA-N

QCISD(T)=FULL/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6767 -0.3591 0.0175   -0.3335 0.6893 -0.0281
N2 -0.7551 -0.4312 -0.1612   0.8722 -0.0941 0.1123
O3 0.0001 0.8742 0.0185   -0.5174 -0.7034 0.0450
H4 1.1196 -0.6647 0.9701   -0.5680 1.1548 -0.9901
H5 1.2716 -0.5850 -0.8693   -0.6246 1.2637 0.8533
H6 -1.1665 -0.5708 0.7747   1.2282 -0.2680 -0.8404
Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C1 1.4447 1.4067 1.0942 1.0915 2.0038
N2 1.4447 1.5188 2.2021 2.1524 1.0318
O3 1.4067 1.5188 2.1277 2.1294 2.0052
H4 1.0942 2.2021 2.1277 1.8474 2.2964
H5 1.0915 2.1524 2.1294 1.8474 2.9406
H6 2.0038 1.0318 2.0052 2.2964 2.9406
Maximum atom distance is 2.9406Å between atoms H5 and H6.
picture of 1,2-oxaziridine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 O3 56.609 C1 O3 N2 59.037
N2 C1 O3 64.354
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 H6 106.840 N2 C1 H4 119.667
N2 C1 H5 115.431 O3 C1 H4 116.034
O3 C1 H5 116.373 O3 N2 H6 101.961
H4 C1 H5 115.399

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.